REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dd4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 T N 1.005 115.559 114.554 -0.000 0.000 2.759 2 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 2 T C 1.685 176.385 174.700 -0.001 0.000 1.042 2 T CA 2.238 64.338 62.100 0.000 0.000 1.140 2 T CB -0.588 68.281 68.868 0.001 0.000 0.864 2 T HN 0.690 nan 8.240 nan 0.000 0.455 3 I N 0.232 120.801 120.570 -0.002 0.000 2.315 3 I HA -0.089 4.081 4.170 -0.001 0.000 0.248 3 I C 1.883 177.998 176.117 -0.004 0.000 1.117 3 I CA 1.489 62.787 61.300 -0.004 0.000 1.404 3 I CB -0.509 37.488 38.000 -0.006 0.000 1.071 3 I HN -0.018 nan 8.210 nan 0.000 0.419 4 D N 1.461 121.859 120.400 -0.003 0.000 2.097 4 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 4 D C 2.071 178.370 176.300 -0.002 0.000 0.989 4 D CA 1.585 55.583 54.000 -0.003 0.000 0.827 4 D CB -0.177 40.622 40.800 -0.002 0.000 0.966 4 D HN 0.395 nan 8.370 nan 0.000 0.456 5 E N 0.656 120.855 120.200 -0.001 0.000 2.118 5 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 5 E C 2.141 178.741 176.600 -0.000 0.000 0.992 5 E CA 0.542 56.942 56.400 -0.000 0.000 0.804 5 E CB -0.231 29.469 29.700 0.000 0.000 0.741 5 E HN 0.373 nan 8.360 nan 0.000 0.458 6 I N -0.382 120.188 120.570 -0.001 0.000 2.716 6 I HA -0.120 4.050 4.170 -0.001 0.000 0.259 6 I C 1.984 178.099 176.117 -0.003 0.000 1.172 6 I CA 0.413 61.712 61.300 -0.001 0.000 1.478 6 I CB -0.073 37.926 38.000 -0.002 0.000 1.104 6 I HN 0.088 nan 8.210 nan 0.000 0.439 7 I N 0.798 121.366 120.570 -0.004 0.000 2.286 7 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 7 I C 2.312 178.427 176.117 -0.003 0.000 1.104 7 I CA 1.373 62.670 61.300 -0.005 0.000 1.397 7 I CB -0.256 37.740 38.000 -0.005 0.000 1.072 7 I HN 0.211 nan 8.210 nan 0.000 0.417 8 E N 1.002 121.201 120.200 -0.002 0.000 2.153 8 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 8 E C 2.292 178.891 176.600 -0.001 0.000 0.988 8 E CA 1.269 57.669 56.400 -0.001 0.000 0.811 8 E CB -0.121 29.579 29.700 -0.001 0.000 0.746 8 E HN 0.508 nan 8.360 nan 0.000 0.466 9 A N 1.068 123.888 122.820 -0.000 0.000 1.855 9 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 9 A C 2.164 179.749 177.584 0.000 0.000 1.191 9 A CA 0.961 52.999 52.037 0.001 0.000 0.613 9 A CB -0.517 18.484 19.000 0.002 0.000 0.829 9 A HN 0.130 nan 8.150 nan 0.000 0.442 10 I N -0.367 120.202 120.570 -0.001 0.000 2.286 10 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 10 I C 2.310 178.426 176.117 -0.002 0.000 1.115 10 I CA 1.417 62.716 61.300 -0.002 0.000 1.392 10 I CB -0.397 37.600 38.000 -0.004 0.000 1.065 10 I HN 0.427 nan 8.210 nan 0.000 0.418 11 E N 1.123 121.321 120.200 -0.002 0.000 2.401 11 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 11 E C 0.959 177.558 176.600 -0.001 0.000 1.023 11 E CA 0.787 57.185 56.400 -0.002 0.000 0.859 11 E CB 0.108 29.807 29.700 -0.002 0.000 0.780 11 E HN 0.569 nan 8.360 nan 0.000 0.523 12 K N -0.315 120.084 120.400 -0.000 0.000 2.676 12 K HA 0.194 4.514 4.320 -0.001 0.000 0.205 12 K C 0.668 177.269 176.600 0.001 0.000 1.084 12 K CA -0.135 56.152 56.287 0.000 0.000 1.057 12 K CB 0.369 32.870 32.500 0.000 0.000 0.791 12 K HN -0.004 nan 8.250 nan 0.000 0.484 13 L N 2.393 123.617 121.223 0.001 0.000 2.627 13 L HA 0.023 4.363 4.340 -0.001 0.000 0.232 13 L C -0.132 176.739 176.870 0.002 0.000 1.150 13 L CA 0.227 55.068 54.840 0.002 0.000 0.917 13 L CB -0.655 41.405 42.059 0.002 0.000 1.104 13 L HN 0.606 nan 8.230 nan 0.000 0.445 14 T N -5.819 108.735 114.554 0.001 0.000 0.541 14 T HA -0.224 4.126 4.350 -0.001 0.000 0.774 14 T C 0.902 175.603 174.700 0.001 0.000 0.992 14 T CA 0.062 62.163 62.100 0.001 0.000 4.077 14 T CB -0.704 68.165 68.868 0.002 0.000 2.303 14 T HN -0.130 nan 8.240 nan 0.000 0.398 15 V N 2.419 122.334 119.914 0.001 0.000 2.324 15 V HA -0.154 3.965 4.120 -0.001 0.000 0.250 15 V C 2.383 178.478 176.094 0.002 0.000 1.060 15 V CA 2.384 64.684 62.300 0.001 0.000 1.042 15 V CB -0.977 30.846 31.823 0.001 0.000 0.650 15 V HN 1.055 nan 8.190 nan 0.000 0.450 16 S N -1.416 114.285 115.700 0.002 0.000 2.625 16 S HA 0.160 4.630 4.470 -0.001 0.000 0.258 16 S C 1.170 175.772 174.600 0.004 0.000 1.256 16 S CA 0.070 58.272 58.200 0.003 0.000 0.983 16 S CB 0.733 63.935 63.200 0.003 0.000 1.032 16 S HN 0.659 nan 8.310 nan 0.000 0.572 17 E N -1.169 119.034 120.200 0.005 0.000 4.807 17 E HA -0.261 4.088 4.350 -0.001 0.000 0.171 17 E C 1.165 177.768 176.600 0.006 0.000 1.266 17 E CA 1.346 57.749 56.400 0.006 0.000 2.327 17 E CB -1.115 28.588 29.700 0.005 0.000 1.829 17 E HN 0.473 nan 8.360 nan 0.000 0.414 18 L N 0.937 122.162 121.223 0.004 0.000 2.044 18 L HA 0.005 4.345 4.340 -0.001 0.000 0.205 18 L C 2.454 179.326 176.870 0.004 0.000 1.075 18 L CA 2.392 57.234 54.840 0.003 0.000 0.747 18 L CB -1.085 40.974 42.059 0.000 0.000 0.903 18 L HN 0.309 nan 8.230 nan 0.000 0.435 19 A N 0.196 123.019 122.820 0.004 0.000 1.940 19 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 19 A C 2.137 179.725 177.584 0.008 0.000 1.176 19 A CA 1.867 53.907 52.037 0.005 0.000 0.631 19 A CB -0.526 18.476 19.000 0.004 0.000 0.814 19 A HN 0.678 nan 8.150 nan 0.000 0.446 20 E N -0.242 119.963 120.200 0.009 0.000 2.015 20 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 20 E C 1.860 178.470 176.600 0.016 0.000 0.991 20 E CA 1.453 57.860 56.400 0.012 0.000 0.802 20 E CB -0.439 29.267 29.700 0.011 0.000 0.759 20 E HN 0.381 nan 8.360 nan 0.000 0.447 21 L N 0.489 121.721 121.223 0.014 0.000 2.013 21 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 21 L C 2.286 179.167 176.870 0.019 0.000 1.073 21 L CA 1.764 56.614 54.840 0.018 0.000 0.753 21 L CB -0.756 41.310 42.059 0.011 0.000 0.890 21 L HN 0.203 nan 8.230 nan 0.000 0.432 22 V N -0.223 119.698 119.914 0.012 0.000 2.233 22 V HA -0.339 3.781 4.120 -0.001 0.000 0.247 22 V C 2.734 178.840 176.094 0.021 0.000 1.050 22 V CA 2.251 64.556 62.300 0.009 0.000 1.010 22 V CB -0.720 31.105 31.823 0.003 0.000 0.637 22 V HN 0.424 nan 8.190 nan 0.000 0.444 23 K N 0.283 120.696 120.400 0.022 0.000 2.063 23 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 23 K C 2.047 178.673 176.600 0.043 0.000 1.048 23 K CA 1.328 57.632 56.287 0.029 0.000 0.928 23 K CB -0.490 32.023 32.500 0.021 0.000 0.713 23 K HN 0.409 nan 8.250 nan 0.000 0.442 24 K N 0.283 120.709 120.400 0.044 0.000 2.026 24 K HA -0.061 4.259 4.320 -0.001 0.000 0.208 24 K C 2.137 178.799 176.600 0.103 0.000 1.048 24 K CA 1.149 57.471 56.287 0.058 0.000 0.929 24 K CB -0.275 32.254 32.500 0.049 0.000 0.713 24 K HN 0.066 nan 8.250 nan 0.000 0.439 25 L N 1.063 122.349 121.223 0.105 0.000 2.046 25 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 25 L C 2.235 179.230 176.870 0.209 0.000 1.077 25 L CA 1.436 56.371 54.840 0.158 0.000 0.747 25 L CB -0.278 41.801 42.059 0.034 0.000 0.896 25 L HN 0.278 nan 8.230 nan 0.000 0.432 26 E N -0.412 119.854 120.200 0.112 0.000 2.150 26 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 26 E C 1.607 178.285 176.600 0.131 0.000 0.985 26 E CA 0.966 57.429 56.400 0.104 0.000 0.814 26 E CB 0.062 29.793 29.700 0.051 0.000 0.752 26 E HN 0.475 nan 8.360 nan 0.000 0.466 27 D N 0.548 121.014 120.400 0.109 0.000 2.103 27 D HA -0.098 4.541 4.640 -0.001 0.000 0.199 27 D C 1.824 178.166 176.300 0.071 0.000 0.978 27 D CA 0.717 54.761 54.000 0.073 0.000 0.829 27 D CB 0.013 40.839 40.800 0.045 0.000 0.981 27 D HN -0.086 nan 8.370 nan 0.000 0.464 28 K N 0.227 120.686 120.400 0.099 0.000 2.074 28 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 28 K C 1.223 177.696 176.600 -0.211 0.000 1.048 28 K CA 0.805 57.048 56.287 -0.075 0.000 0.926 28 K CB -0.416 32.018 32.500 -0.110 0.000 0.713 28 K HN 0.246 nan 8.250 nan 0.000 0.444 29 F N -0.151 119.799 119.950 -0.000 0.000 2.684 29 F HA 0.343 4.870 4.527 -0.000 0.000 0.298 29 F C 0.585 176.385 175.800 -0.000 0.000 1.120 29 F CA -0.320 57.680 58.000 -0.000 0.000 1.332 29 F CB 0.270 39.270 39.000 -0.000 0.000 0.986 29 F HN 0.065 nan 8.300 nan 0.000 0.524 30 G N 0.925 109.806 108.800 0.136 0.000 2.894 30 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.263 30 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.263 30 G C -0.482 174.466 174.900 0.079 0.000 1.013 30 G CA -0.639 44.512 45.100 0.085 0.000 1.226 30 G HN 0.230 nan 8.290 nan 0.000 0.563 31 V N 0.763 120.715 119.914 0.064 0.000 2.441 31 V HA 0.529 4.649 4.120 -0.001 0.000 0.279 31 V C 1.539 177.653 176.094 0.034 0.000 0.990 31 V CA 1.512 63.841 62.300 0.049 0.000 1.116 31 V CB -0.573 31.274 31.823 0.039 0.000 0.977 31 V HN 1.209 nan 8.190 nan 0.000 0.470 32 T N 3.261 117.832 114.554 0.029 0.000 3.440 32 T HA 0.503 4.852 4.350 -0.001 0.000 0.209 32 T C 1.698 176.406 174.700 0.014 0.000 0.906 32 T CA 1.706 63.818 62.100 0.020 0.000 1.757 32 T CB -0.371 68.508 68.868 0.018 0.000 1.568 32 T HN 1.768 nan 8.240 nan 0.000 0.454 33 A N 0.010 122.836 122.820 0.011 0.000 1.467 33 A HA 0.193 4.512 4.320 -0.001 0.000 0.224 33 A C 1.183 178.771 177.584 0.006 0.000 0.419 33 A CA 2.164 54.205 52.037 0.007 0.000 1.100 33 A CB -1.923 17.081 19.000 0.008 0.000 1.463 33 A HN 2.337 nan 8.150 nan 0.000 0.719 34 A N -0.747 122.077 122.820 0.008 0.000 2.343 34 A HA 1.011 5.330 4.320 -0.001 0.000 0.308 34 A C 0.020 177.609 177.584 0.008 0.000 1.092 34 A CA 0.854 52.895 52.037 0.007 0.000 0.751 34 A CB 0.993 19.996 19.000 0.006 0.000 1.203 34 A HN 2.575 nan 8.150 nan 0.000 0.452 35 A N 0.000 122.824 122.820 0.007 0.000 0.000 35 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 35 A CA 0.000 52.042 52.037 0.008 0.000 0.000 35 A CB 0.000 19.006 19.000 0.010 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000